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ENAMINE-ZINC02626104

 MMsINC code: MMs01258849
Type: Neutral
Formula: C18H21BrN2O5S2
SMILES:   Brc1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(OCC)cc1
InChI:   InChI=1/C18H21BrN2O5S2/c1-2-26-17-9-8-15(19)14-18(17)28(24,25)21-12-10-20(11-13-21)27(22,23)16-6-4-3-5-7-16/h3-9,14H,2,10-13H2,1H3

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Potential Energy
Epot(MMFF94)=66.2799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.411 g/mol  logS: -4.62316  SlogP: 2.543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546791  Sterimol/B1: 2.39168  Sterimol/B2: 4.22928  Sterimol/B3: 4.31526
  Sterimol/B4: 9.63148  Sterimol/L: 17.9508 
 
 Surface and Volume Properties
  Accessible surface: 658.498  Positive charged surface: 321.859  Negative charged surface: 336.638  Volume: 385.5
  Hydrophobic surface: 533.409  Hydrophilic surface: 125.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.